Zobrazeno 1 - 10 of 297 pro vyhledávání: '"D. Reinen"'
1
Predictive Concept for Lone-Pair Distortions − DFT and Vibronic Model Studies of AXn-(n-3) Molecules and Complexes (A = NIII to BiIII; X = F-I to I-I; n = 3−6)
Autor: Michael A. Atanasov, D. Reinen
Publikováno v: Journal of the American Chemical Society. 124:6693-6705
The stereochemical and energetic consequences of the lone-pair effect in the title molecules and complexes have been studied by DFT calculations based on a vibronic coupling concept. The anionic co...
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::0c660657d4268c5a8a2e7eab0bc8dbb3
https://doi.org/10.1021/ja012408h
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2
Density Functional Studies on the Lone Pair Effect of the Trivalent Group (V) Elements: I. Electronic Structure, Vibronic Coupling, and Chemical Criteria for the Occurrence of Lone Pair Distortions in AX3 Molecules (A=N to Bi; X=H, and F to I)
Autor: Mihail Atanasov, D. Reinen
Publikováno v: The Journal of Physical Chemistry A. 105:5450-5467
The energetic, steric, and bonding properties of molecules AX3 (A=N to Bi; X=H, F to I) are analyzed using density functional theory. It is found that the “lone pair” in the initial D3h geometry is of central atom pz character for the NX3 and AH3
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::f4f0d6ce4058bb24c84e339715b24198
https://doi.org/10.1021/jp004511j
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3
Jahn-Teller-type phase transitions in oxide ceramics and other solids with Cu(II) — from the viewpoint of a solid state chemist
Autor: H.O. Wellern, D. Reinen, J. Wegwerth
Publikováno v: Zeitschrift für Physik B Condensed Matter. 104:595-600
After a short outline of the vibronic features of the local Jahn-Teller effect (Eg ⊗ eg coupling) the cooperative aspects — in particular the various order patterns of the elongated octahedra in Cu(II) solids — are reviewed. While the elastic i
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::3768928916dbf151ae27c218b47735c3
https://doi.org/10.1007/s002570050494
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4
Non-local electronic effects in core-level photoemission, UV and optical electronic absorption spectra of nickel oxides
Autor: D. Reinen, M. Atanasov
Publikováno v: Journal of Electron Spectroscopy and Related Phenomena. 86:185-199
The analysis of core-level and valence band photoemission spectra of NiO and CuO, yields that the final states of the former should be assigned to cd9 L (main peak, lower binding energy) and cd8 (satellite) states, both configurations being considera
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::481a03ccd85008b74a603fe7deb4e977
https://doi.org/10.1016/s0368-2048(97)00065-0
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5
Pressure Dependence of the Crystal Structures and EPR Spectra of Potassium Hexaaquacopper(II) Sulfate and Deuterated Ammonium Hexaaquacopper(II) Sulfate
Autor: Charles J. Simmons, Hans Ahsbahs, S. N. Lukin, Wolfgang Rauw, Michael A. Hitchman, D. Reinen, Horst Stratemeier, Arthur J. Schultz
Publikováno v: Inorganic Chemistry. 35:1902-1911
The crystal structures of (ND4)2[Cu(D2O)6](SO4)2 at 295 K, determined by X-ray diffraction at pressures of 1 bar, ∼1.5 kbar and ∼3.0 kbar, are reported. Between 1 bar and 1.5 kbar, the crystal structure changes to one almost identical to that of
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::9bd4ba2cb118dca9dcabf772282514ee
https://doi.org/10.1021/ic950857a
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7
Cation Distribution and Coordination Chemistry of Cu(II) in Zn(II) Hydroxide Nitrate Solid Solutions: A Structural and Spectroscopic Study
Autor: D. Reinen, E. Mirtcheva, Mihail Atanasov, C. Friebel, K. Petrov
Publikováno v: Journal of Solid State Chemistry. 118:303-312
The X-ray powder diffraction analysis of the appearing phases in hydroxide nitrate compounds (ZnxCu1-x) (OH)2-y(NO3H)y · zH2O is reported. Single-phase solid solutions are detected only for 0
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::ebb36940f990807f29cf41c0fb04a38e
https://doi.org/10.1006/jssc.1995.1349
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9
Synthese, Farbe und Struktur eines roten Selen-Ultramarins
Autor: G. G. Lindner, D. Reinen
Publikováno v: Zeitschrift f�r anorganische und allgemeine Chemie. 620:1321-1328
Es wird uber die Synthese eines brillant-roten Selen-Ultramarins mit Pigmenteigenschaften berichtet. Strukturelle und elektronenmikroskopische Untersuchungen ergaben, das die Nosean-Struktur mit unterbesetzter Na+-Lage und einer ebenfalls defizitaren
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::79a0c8cd45d3196e73b7fc60f9ba9809
https://doi.org/10.1002/zaac.19946200729
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10
Electronic Factors Influencing the Local and Cooperative Jahn-Teller Interactions in Spinels with Copper(II) and Nickel(II)
Autor: Mihail Atanasov, B.L. Ramakrishna, D. Reinen, U. Kesper
Publikováno v: Journal of Solid State Chemistry. 105:1-18
Optical spectra and structural data of mixed crystals Cu x Zn 1- x Cr 2 O 4 , Ni x Zn 1- x Cr 2 O 4 , and Cu 1- x Ni x Cr 2 O 4 are reported. The optical results are used as a probe characterizing the d -contributions to the Cu-O bonds. The cooperati
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::198f66bcb095fdd1c4db7f4cd7212f89
https://doi.org/10.1006/jssc.1993.1188
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